Electric field trans

Title:	Electric field trans
Browse item:	https://iochembd.chem.ku.dk:443/browse/handle/100/372
Program:	Orca 6.1.0 - RELEASE
Author:	Leitherer, Susanne
Formula:	C14H14N2S2
Calculation type:	Geometry optimization
Method:	DFT ( CAM-B3LYP )

JOB |

Atomic coordinates [Å]

32
Electric field trans
C	6.218724	3.446862	-0.277156
S	4.607142	4.262031	-0.252297
C	3.465957	2.911647	-0.182033
C	2.105865	3.247697	-0.148429
C	1.139938	2.269040	-0.092773
C	1.510387	0.921806	-0.069282
N	0.600378	-0.159928	-0.013000
N	-0.600360	0.159962	0.014444
C	-1.510369	-0.921772	0.070727
C	-1.139919	-2.269005	0.094229
C	-2.105845	-3.247663	0.149889
C	-3.465938	-2.911614	0.183484
S	-4.607122	-4.261999	0.253755
C	-6.218705	-3.446831	0.278596
C	-3.832861	-1.570514	0.160050
C	-2.855989	-0.587307	0.103836
C	2.856006	0.587339	-0.102400
C	3.832879	1.570546	-0.158612
H	6.386263	2.864170	0.627824
H	6.952912	4.250188	-0.316985
H	6.337054	2.820463	-1.160470
H	1.814168	4.291480	-0.166280
H	0.089366	2.522518	-0.066605
H	-0.089347	-2.522482	0.068066
H	-1.814148	-4.291446	0.167750
H	-6.386241	-2.864152	-0.626393
H	-6.952892	-4.250158	0.318431
H	-6.337040	-2.820421	1.161900
H	-4.872885	-1.277532	0.184866
H	-3.125445	0.461284	0.084952
H	3.125461	-0.461252	-0.083524
H	4.872902	1.277563	-0.183433

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H21	1.089321
C1	H20	1.089014
C1	S2	1.806188
C1	H19	1.089306
S2	C3	1.769400
C3	C4	1.401395
C3	C18	1.390587
C4	H22	1.083923
C4	C5	1.376184
C5	H23	1.081035
C5	C6	1.397435
C6	N7	1.414720
C6	C17	1.386959
N7	N8	1.242922
N8	C9	1.414720
C9	C10	1.397434
C9	C16	1.386959
C10	H24	1.081035
C10	C11	1.376184
C11	H25	1.083923
C11	C12	1.401396
C12	S13	1.769401
C12	C15	1.390587
S13	C14	1.806188
C14	H28	1.089320
C14	H27	1.089014
C14	H26	1.089306
C15	C16	1.387132
C15	H29	1.080789
C16	H30	1.082823
C17	C18	1.387133
C17	H31	1.082823
C18	H32	1.080788

Total SCF energy

	Value	Units
Total Energy	-1447.58930586167162	Eh
Nuclear Repulsion	1328.59077006129360	Eh
Electronic Energy	-2776.18004648535180	Eh
One Electron Energy	-4620.36603383195597	Eh
Two Electron Energy	1844.18598734660418	Eh
Potential Energy	-2891.76097736211614	Eh
Kinetic Energy	1444.17167150044452	Eh
Virial Ratio	2.00236650145455

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.000001878	-0.000000534	-0.000002412
y	-0.000006767	0.000002783	-0.000003984
z	-0.000039075	0.000035303	-0.000003772
μ [Debye]			0.000015234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1447.58930586	Eh
Final Single Point Energy	-1447.59065615	Eh
Nuclear Repulsion	1328.59077006	Eh

Report data

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